ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate

C26H29N5O3 — CID 118016663

IUPACethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Nc3ccc(C)cc3)CC2)nc1
InChIInChI=1S/C26H29N5O3/c1-3-34-23(32)20-17-27-24(28-18-20)30-26(21-7-5-4-6-8-21)13-15-31(16-14-26)25(33)29-22-11-9-19(2)10-12-22/h4-12,17-18H,3,13-16H2,1-2H3,(H,29,33)(H,27,28,30)
InChIKeyCASULEPBUUMHGG-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.60
Rot. Bonds6

About ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate

ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate (PubChem CID 118016663) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
PubChem CID118016663
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Nameethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Nc3ccc(C)cc3)CC2)nc1
InChIInChI=1S/C26H29N5O3/c1-3-34-23(32)20-17-27-24(28-18-20)30-26(21-7-5-4-6-8-21)13-15-31(16-14-26)25(33)29-22-11-9-19(2)10-12-22/h4-12,17-18H,3,13-16H2,1-2H3,(H,29,33)(H,27,28,30)
InChIKeyCASULEPBUUMHGG-UHFFFAOYSA-N
XLogP4.60
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate (CID 118016663) is ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Nc3ccc(C)cc3)CC2)nc1.
What is the InChIKey of ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is CASULEPBUUMHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-3-34-23(32)20-17-27-24(28-18-20)30-26(21-7-5-4-6-8-21)13-15-31(16-14-26)25(33)29-22-11-9-19(2)10-12-22/h4-12,17-18H,3,13-16H2,1-2H3,(H,29,33)(H,27,28,30).
What are the key properties of ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(4-methylphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 118016663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).